N-[(E)-(2,6-dinitrophenyl)methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline

C14H5F7N4O4 — CID 134108768

IUPACN-[(E)-(2,6-dinitrophenyl)methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cccc([N+](=O)[O-])c1/C=N/Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C14H5F7N4O4/c15-9-8(14(19,20)21)10(16)12(18)13(11(9)17)23-22-4-5-6(24(26)27)2-1-3-7(5)25(28)29/h1-4,23H/b22-4+
InChIKeyCUMYSMKVEZENOX-LKNXVUQUSA-N
MW426.20 g/mol
LogP4.52
Rot. Bonds5

About N-[(E)-(2,6-dinitrophenyl)methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline

N-[(E)-(2,6-dinitrophenyl)methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline (PubChem CID 134108768) has the molecular formula C14H5F7N4O4 and a molecular weight of 426.20 g/mol. Its IUPAC name is N-[(E)-(2,6-dinitrophenyl)methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(E)-(2,6-dinitrophenyl)methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline
PubChem CID134108768
Molecular FormulaC14H5F7N4O4
Molecular Weight426.20 g/mol
Exact Mass426.02
IUPAC NameN-[(E)-(2,6-dinitrophenyl)methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cccc([N+](=O)[O-])c1/C=N/Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C14H5F7N4O4/c15-9-8(14(19,20)21)10(16)12(18)13(11(9)17)23-22-4-5-6(24(26)27)2-1-3-7(5)25(28)29/h1-4,23H/b22-4+
InChIKeyCUMYSMKVEZENOX-LKNXVUQUSA-N
XLogP4.52
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.20
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-nitro-6-[(E)-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 137060145
N-[(Z)-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline
CID 6245798
N-[(E)-[2-nitro-6-(trifluoromethyl)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine
CID 135850472
(2,6-dinitrophenyl)methylidenehydrazine
CID 168530907
2,3,4,5,6-pentafluoro-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]aniline
CID 9466475
2,3,5,6-tetrafluoro-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-(trifluoromethyl)aniline
CID 2859728
3-nitro-2-(trifluoromethyl)benzenethiol
CID 171000764
N-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2,3,4,5,6-pentafluoroaniline
CID 6257662
1-chloro-3-nitro-2-(trifluoromethyl)benzene
CID 11075091
N-bromo-2-nitro-6-(trifluoromethyl)aniline
CID 150445517
N-[(Z)-(3-methoxyphenyl)methylideneamino]-2,6-dinitro-4-(trifluoromethyl)aniline
CID 8002574
3-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]aniline
CID 3634542

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,6-dinitrophenyl)methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(E)-(2,6-dinitrophenyl)methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline (CID 134108768) is N-[(E)-(2,6-dinitrophenyl)methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(E)-(2,6-dinitrophenyl)methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(E)-(2,6-dinitrophenyl)methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline is O=[N+]([O-])c1cccc([N+](=O)[O-])c1/C=N/Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F.
What is the InChIKey of N-[(E)-(2,6-dinitrophenyl)methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline?
The InChIKey is CUMYSMKVEZENOX-LKNXVUQUSA-N. The full InChI is InChI=1S/C14H5F7N4O4/c15-9-8(14(19,20)21)10(16)12(18)13(11(9)17)23-22-4-5-6(24(26)27)2-1-3-7(5)25(28)29/h1-4,23H/b22-4+.
What are the key properties of N-[(E)-(2,6-dinitrophenyl)methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline?
N-[(E)-(2,6-dinitrophenyl)methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline has a molecular weight of 426.20 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,6-dinitrophenyl)methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 134108768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).